6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C19H24N4O3 — CID 10473463

IUPAC6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1
InChIInChI=1S/C19H24N4O3/c1-10-7-22(8-11(2)21-10)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)12-3-4-12/h5-6,9-12,21H,3-4,7-8,20H2,1-2H3,(H,25,26)/t10-,11+
InChIKeyVSQLURBSIMTZTP-PHIMTYICSA-N
MW356.43 g/mol
LogP1.80
Rot. Bonds3

About 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10473463) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID10473463
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1
InChIInChI=1S/C19H24N4O3/c1-10-7-22(8-11(2)21-10)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)12-3-4-12/h5-6,9-12,21H,3-4,7-8,20H2,1-2H3,(H,25,26)/t10-,11+
InChIKeyVSQLURBSIMTZTP-PHIMTYICSA-N
XLogP1.80
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 10473463) is 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is C[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1.
What is the InChIKey of 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VSQLURBSIMTZTP-PHIMTYICSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-10-7-22(8-11(2)21-10)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)12-3-4-12/h5-6,9-12,21H,3-4,7-8,20H2,1-2H3,(H,25,26)/t10-,11+.
What are the key properties of 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10473463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).